CID 53414478

2-(3-ethynylphenoxy)acetic acid

Structural Information

Molecular Formula
C10H8O3
SMILES
C#CC1=CC(=CC=C1)OCC(=O)O
InChI
InChI=1S/C10H8O3/c1-2-8-4-3-5-9(6-8)13-7-10(11)12/h1,3-6H,7H2,(H,11,12)
InChIKey
IJBSVEMPEQNUHU-UHFFFAOYSA-N
Compound name
2-(3-ethynylphenoxy)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

176.04735 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.05463 137.3
[M+Na]+ 199.03657 147.5
[M-H]- 175.04007 138.5
[M+NH4]+ 194.08117 154.6
[M+K]+ 215.01051 143.9
[M+H-H2O]+ 159.04461 126.0
[M+HCOO]- 221.04555 154.4
[M+CH3COO]- 235.06120 185.8
[M+Na-2H]- 197.02202 141.6
[M]+ 176.04680 133.0
[M]- 176.04790 133.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.